Comments on: ChemSpider compound galleries

By: Antony Williams

Antony Williams — Wed, 18 Aug 2010 16:24:59 +0000

The problem I see with the InChIKey is that there are so many variants of it out there for what is supposed to be a particular compound (see http://tinyurl.com/28j482r). Of course the InChIKeys being listed in the compound galleries come directly from ChemSpider so we know they will get you back there…no guarantees it will get you onto the right pages on other DBs. Adding the ChemSpiderID in with a link is a natural extension as there is no variation in the ChemSpiderID of course…it is what is shown. The link will save you the copy and paste of the InChIKey.

By: Jean-Claude Bradley

Jean-Claude Bradley — Wed, 18 Aug 2010 13:28:11 +0000

Colin – I love the concept. A very useful part of your galleries is that you provide a machine readable identifier (InChIKey). I have been going through articles recently to test out our solubility prediction algorithm, which requires me to represent the molecules in some format. It would be so helpful if chemistry publications provided some type of identifier that could be quickly copied and pasted for these types of applications. It is time consuming and error prone to draw the structures in ChemSketch to get the SMILES (most of the compounds I have come across are not in ChemSpider yet although they are after I process them). Here is an example: http://tinyurl.com/23kzxsv

By: Egon Willighagen

Egon Willighagen — Wed, 18 Aug 2010 12:37:45 +0000

I think this is interesting progress… I assume the InChIKey or even InChIs are embedded in the metadata of the images in those tables? That would reconstruct quite some cow…